GENERAL INFO

Title: 000024250
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16773
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 20 N 2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -425.743219727 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2665 -1.7549 1.0477 2.4044

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.5039 -65.6697 -62.9210 -3.6181 -6.2153 2.0174

JOB |

Energies

Energy Value Units
SCF Done: -425.743203222 Eh
Zero-point correction 0.275244 Eh
Thermal correction to Energy 0.289310 Eh
Thermal correction to Enthalpy 0.290254 Eh
Thermal correction to Gibbs Free Energy 0.233507 Eh
Sum of electronic and zero-point Energies -425.467960 Eh
Sum of electronic and thermal Energies -425.453893 Eh
Sum of electronic and thermal Enthalpies -425.452949 Eh
Sum of electronic and thermal Free Energies -425.509696 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2648 -1.7212 1.1041 2.4044

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.4260 -65.6204 -63.1908 -3.9475 -6.1124 2.1113

Report data Creative Commons License
This HTML file Creative Commons License